Binder profile

CHEMBL1869321

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA2745 — hydrolase

Via homolog UniProt Q8K4F5 C23H26N4O3
Mol. weight 406.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1869321
UniProt (similar protein)
Q8K4F5
Target protein
PA2745

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 406.49 Da
LogP (Crippen) 3.03
H-bond donors 1
H-bond acceptors 6
TPSA 80.48 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.35
Formula C23H26N4O3

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 406.5
  • LogP ≤ 5 3.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChI 
InChI=1S/C23H26N4O3/c1-30-17-20-14-8-9-15-26(20)22(28)27-24-16-21(25-27)23(29,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20,29H,8-9,14-15,17H2,1H3
InChIKey 
LSXLDKIWQMQUDR-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF00561

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA2745.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)